Recovery Act: Molecular Simulation of Dissolved Inorganic Carbons for Underground Brine CO2 Sequestration

GSTDTAP > 地球科学

DOI	10.2172/1082428
报告编号	None
来源ID	OSTI ID: 1082428
	Recovery Act: Molecular Simulation of Dissolved Inorganic Carbons for Underground Brine CO2 Sequestration
	Goddard, William
	2012-11-30
出版年	2012
语种	英语
国家	美国
领域	地球科学
英文摘要	To further our understanding and develop the method for measuring the DICs under geological sequestration conditions, we studied the infrared spectra of DICs under high pressure and temperature conditions. First principles simulations of DICs in brine conditions were performed using a highly optimized ReaxFF-DIC forcefield. The thermodynamics stability of each species were determined using the 2PT method, and shown to be consistent with the Reax simulations. More importantly, we have presented the IR spectra of DIC in real brine conditions as a function of temperature and pressure. At near earth conditions, we find a breaking of the O-C-O bending modes into asymmetric and symmetric modes, separated by 100cm{sup -1} at 400K and 5 GPa. These results can now be used to calibrate FTIR laser measurements.
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来源平台	US Department of Energy (DOE)
引用统计
文献类型	科技报告
条目标识符	http://119.78.100.173/C666/handle/2XK7JSWQ/5853
专题	地球科学
推荐引用方式 GB/T 7714	Goddard, William. Recovery Act: Molecular Simulation of Dissolved Inorganic Carbons for Underground Brine CO2 Sequestration,2012.